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MMsINC code: MMs02462640

Type: Neutral
Formula: C₁₄H₂₁N₃O₅

SMILES:

O1C(CO)C(O)CC1N1C=C(CN2CCCC2)C(=O)NC1=O

InChI:

InChI=1/C14H21N3O5/c18-8-11-10(19)5-12(22-11)17-7-9(13(20)15-14(17)21)6-16-3-1-2-4-16/h7,10-12,18-19H,1-6,8H2,(H,15,20,21)/t10-,11+,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.076 kcal/mol

Physical Properties
Molecular Weight: 311.338 g/mol	logS: -0.73582	SlogP: -1.0139	Reactive groups: 0

Topological Properties
Globularity: 0.0771659	Sterimol/B1: 3.22248	Sterimol/B2: 3.94838	Sterimol/B3: 4.95426
Sterimol/B4: 6.40126	Sterimol/L: 14.8306

Surface and Volume Properties
Accessible surface: 542.048	Positive charged surface: 412.745	Negative charged surface: 129.303	Volume: 281
Hydrophobic surface: 325.749	Hydrophilic surface: 216.299

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02462641
NCID-ZINC05438944